GENERAL INFO

Title: 000079813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.248922454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1237 -0.9398 0.3775 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9721 -75.1848 -79.8783 15.5268 -3.0385 -0.2406

JOB |

Energies

Energy Value Units
SCF Done: -577.248855026 Eh
Zero-point correction 0.222683 Eh
Thermal correction to Energy 0.236049 Eh
Thermal correction to Enthalpy 0.236994 Eh
Thermal correction to Gibbs Free Energy 0.181180 Eh
Sum of electronic and zero-point Energies -577.026172 Eh
Sum of electronic and thermal Energies -577.012806 Eh
Sum of electronic and thermal Enthalpies -577.011861 Eh
Sum of electronic and thermal Free Energies -577.067676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1201 1.0299 -0.0035 5.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6352 -75.4487 -79.8129 -16.0460 -0.0138 0.0617

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